NMR spectroscopy is uniquely suited for atomic resolution studies of biomolecules such as proteins, nucleic acids and metabolites, since detailed information on structure and dynamics are encoded in positions and line shapes of peaks in NMR spectra. Unfortunately, accurate determination of these parameters is often complicated and time consuming, in part due to the need for different software at the various analysis steps and for validating the results. Here, we present an integrated, cross-platform and open-source software that is significantly more versatile than the typical line shape fitting application. The software is a completely redesigned version of PINT (https://pint-nmr.github.io/PINT/). It features a graphical user interface and includes functionality for peak picking, editing of peak lists and line shape fitting. In addition, the obtained peak intensities can be used directly to extract, for instance, relaxation rates, heteronuclear NOE values and exchange parameters. In contrast to most available software the entire process from spectral visualization to preparation of publication-ready figures is done solely using PINT and often within minutes, thereby, increasing productivity for users of all experience levels. Unique to the software are also the outstanding tools for evaluating the quality of the fitting results and extensive, but easy-to-use, customization of the fitting protocol and graphical output. In this communication, we describe the features of the new version of PINT and benchmark its performance.
[NMR paper] NMR line shape analysis of a multi-state ligand binding mechanism in chitosanase.
NMR line shape analysis of a multi-state ligand binding mechanism in chitosanase.
Related Articles NMR line shape analysis of a multi-state ligand binding mechanism in chitosanase.
J Biomol NMR. 2017 Apr 09;:
Authors: Shinya S, Ghinet MG, Brzezinski R, Furuita K, Kojima C, Shah S, Kovrigin EL, Fukamizo T
Abstract
Chitosan interaction with chitosanase was examined through analysis of spectral line shapes in the NMR HSQC titration experiments. We established that the substrate, chitosan hexamer, binds to the enzyme through the...
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04-11-2017 04:27 PM
NMR line shape analysis of a multi-state ligand binding mechanism in chitosanase
NMR line shape analysis of a multi-state ligand binding mechanism in chitosanase
Abstract
Chitosan interaction with chitosanase was examined through analysis of spectral line shapes in the NMR HSQC titration experiments. We established that the substrate, chitosan hexamer, binds to the enzyme through the three-state induced-fit mechanism with fast formation of the encounter complex followed by slow isomerization of the bound-state into the final conformation. Mapping of the chemical shift perturbations in two sequential steps of the mechanism...
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04-10-2017 12:51 AM
INFOS: spectrum fitting software for NMR analysis
INFOS: spectrum fitting software for NMR analysis
Abstract
Software for fitting of NMR spectra in MATLAB is presented. Spectra are fitted in the frequency domain, using Fourier transformed lineshapes, which are derived using the experimental acquisition and processing parameters. This yields more accurate fits compared to common fitting methods that use Lorentzian or Gaussian functions. Furthermore, a very time-efficient algorithm for calculating and fitting spectra has been developed. The software also performs initial peak picking, followed by...
15N-NMR relaxation data of protein fitting with Modelfree anaylsis
HELLO Every one
my question is ,, i fitted my data on modelfree ,,i get output file mfout
which one is best value for order parameter (S2, S2F,S2S,) in this two
1- fit value ---
2-sim_value
in these two which one i write in my data
khannmr123
NMR Questions and Answers
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08-11-2011 05:14 PM
[NMR paper] Line shape considerations in ultrafast 2D NMR.
Line shape considerations in ultrafast 2D NMR.
Related Articles Line shape considerations in ultrafast 2D NMR.
J Magn Reson. 2004 Feb;166(2):152-63
Authors: Shapira B, Lupulescu A, Shrot Y, Frydman L
We have recently proposed and demonstrated an approach that enables the acquisition of 2D nuclear magnetic resonance (NMR) spectra within a single scan. The approach is based on spatially encoding the spins' evolution along the indirect domain with the aid of a magnetic field gradient, and subsequently decoding this information numerous times over...
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11-24-2010 09:25 PM
[NMR paper] Dynamic NMR line-shape analysis demonstrates that the villin headpiece subdomain fold
Dynamic NMR line-shape analysis demonstrates that the villin headpiece subdomain folds on the microsecond time scale.
Related Articles Dynamic NMR line-shape analysis demonstrates that the villin headpiece subdomain folds on the microsecond time scale.
J Am Chem Soc. 2003 May 21;125(20):6032-3
Authors: Wang M, Tang Y, Sato S, Vugmeyster L, McKnight CJ, Raleigh DP
There is considerable interest in small proteins that fold very rapidly. These proteins have become attractive targets for both theoretical and computational studies. The...
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11-24-2010 09:01 PM
[NMR analysis blog] Mnova 6.0, at last! GSD, Line Fitting, Data Analysis, handling of LC/GC/MS data and m
Mnova 6.0, at last! GSD, Line Fitting, Data Analysis, handling of LC/GC/MS data and much more!
It's been over 6 weeks since my last post on this blog but don’t worry, I haven’t been idle. On the contrary, I have a very good excuse for this lack of posts: We all at Mestrelab have been working very hard trying to get version 6.0 of Mnova finished. Now I’m delighted to announce that we have done it and version 6.0 is finally available for download from our Web site. This is certainly a major upgrade of the software in which we have put a lot of work and passion. It brings a number of...
Comprehensive analysis of NMR data using advanced line shape fitting
Linear Mode
